Jump to
S2C1
Vibrational Frequencies calculated at LSDA/aug-cc-pVTZ
Geometric Data calculated at LSDA/aug-cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at LSDA/aug-cc-pVTZ
| hartrees |
Energy at 0K | -2473.696776 |
Energy at 298.15K | -2473.694302 |
Nuclear repulsion energy | 87.593185 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at LSDA/aug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.313 |
O2 |
0.000 |
0.000 |
-1.330 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.571 |
|
|
|
2 |
O |
-0.571 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.924 |
1.924 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.489 |
0.000 |
0.000 |
y |
0.000 |
-20.733 |
0.000 |
z |
0.000 |
0.000 |
-24.806 |
|
Traceless |
| x | y | z |
x |
-2.719 |
0.000 |
0.000 |
y |
0.000 |
4.414 |
0.000 |
z |
0.000 |
0.000 |
-1.695 |
|
Polar |
3z2-r2 | -3.389 |
x2-y2 | -4.756 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.569 |
0.000 |
0.000 |
y |
0.000 |
3.473 |
0.000 |
z |
0.000 |
0.000 |
5.486 |
<r2> (average value of r
2) Å
2
<r2> |
32.275 |
(<r2>)1/2 |
5.681 |